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3,5,5-Trimethylhexyl acetate

3,5,5-Trimethylhexyl acetate structure

CAS No:
58430-94-7
Formula:
C11H22O2
Chemical Name:
3,5,5-Trimethylhexyl acetate
Synonyms:
1-Hexanol,3,5,5-trimethyl-,1-acetate;1-Hexanol,3,5,5-trimethyl-,acetate;3,5,5-Trimethylhexyl acetate;Vanoris;Neononyl acetate
Categories:
Cosmetic Ingredient > Perfuming

Description

Commercial isononyl acetate contains small amounts of by-products. It is a colorless liquid with a woody, fruity odor and is prepared from diisobutene by the oxo synthesis, followed by hydrogenation to the alcohol and acetylation. It is used in household perfumery.

Liquid

3,5,5-Trimethylhexyl acetate Basic Attributes

Molecular Weight：

186.29

Exact Mass：

186.29

EC Number：

261-245-9

DSSTox ID：

DTXSID0041270

Characteristics

PSA：

26.3

XLogP3：

3.01190

Appearance：

clear colourless liquid

Density：

0.87 g/cm3

Melting Point：

-26°C (estimate)

Boiling Point：

209 °C @ Press: 760 Torr

Flash Point：

79°C

Refractive Index：

1.424

Safety Information

RTECS Number：

AK0840000

Precautionary statement(s)：

P264, P273, P280, P302+P352, P321, P332+P313, P362, P391, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (96.79%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P273, P280, P302+P352, P321, P332+P313, P362, P391, and P501|Aggregated GHS information provided by 1657 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3,5,5-Trimethylhexyl acetate Use and Manufacturing

Uses

Odor agents

Air care products

Production

100,000 - 500,000 lb

Manufacturing Info：

All other chemical product and preparation manufacturing|1-Hexanol, 3,5,5-trimethyl-, 1-acetate: ACTIVE

Use Classification：

Food additives -> Flavoring Agents

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:186.29
XLogP3:3.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:186.161979940
Monoisotopic Mass:186.161979940
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:156
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3,5,5-Trimethylhexyl acetate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

3,5,5-Trimethylhexyl acetate

SDS

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